RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0030781
RefMet name	Borrecapine
Systematic name	1H-indol-3-yl-[(2R,3R,5S)-3-methyl-5-(2-methylprop-1-enyl)-3-vinyl-pyrrolidin-2-yl]methanone
Synonyms	PubChem Synonyms
Exact mass	308.188863 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H24N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69072 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H24N2O/c1-5-20(4)11-14(10-13(2)3)22-19(20)18(23)16-12-21-17-9-7-6-8-15(16)17/h5-10,12,14,19,21-22H,1,11H2,2-4H3/t14-,1 9+,20+/m1/s1
InChIKey	ZSWYXBSEVUNDFU-UAOJZALGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C[C@@]1(C)C[C@@H](C=C(C)C)N[C@H]1C(=O)c1c[nH]c2ccccc12 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Simple indole alkaloids
Distribution of Borrecapine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Borrecapine
External Links
Pubchem CID	441995
ChEBI ID	3153
KEGG ID	C09051
EPA CompTox	DTXCID60964210
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)